5-ethynyl-5-fluorocyclohexa-1,3-diene

C8H7F — CID 86659357

IUPAC5-ethynyl-5-fluorocyclohexa-1,3-diene
SMILESC#CC1(F)C=CC=CC1
InChIInChI=1S/C8H7F/c1-2-8(9)6-4-3-5-7-8/h1,3-6H,7H2
InChIKeyZOJUOFNCLDIMSB-UHFFFAOYSA-N
MW122.14 g/mol
LogP1.84
Rot. Bonds

About 5-ethynyl-5-fluorocyclohexa-1,3-diene

5-ethynyl-5-fluorocyclohexa-1,3-diene (PubChem CID 86659357) has the molecular formula C8H7F and a molecular weight of 122.14 g/mol. Its IUPAC name is 5-ethynyl-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethynyl-5-fluorocyclohexa-1,3-diene
PubChem CID86659357
Molecular FormulaC8H7F
Molecular Weight122.14 g/mol
Exact Mass122.05
IUPAC Name5-ethynyl-5-fluorocyclohexa-1,3-diene
SMILESC#CC1(F)C=CC=CC1
InChIInChI=1S/C8H7F/c1-2-8(9)6-4-3-5-7-8/h1,3-6H,7H2
InChIKeyZOJUOFNCLDIMSB-UHFFFAOYSA-N
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-ethynyl-5-fluorocyclohexa-1,3-diene (CID 86659357) is 5-ethynyl-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-ethynyl-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-ethynyl-5-fluorocyclohexa-1,3-diene is C#CC1(F)C=CC=CC1.
What is the InChIKey of 5-ethynyl-5-fluorocyclohexa-1,3-diene?
The InChIKey is ZOJUOFNCLDIMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F/c1-2-8(9)6-4-3-5-7-8/h1,3-6H,7H2.
What are the key properties of 5-ethynyl-5-fluorocyclohexa-1,3-diene?
5-ethynyl-5-fluorocyclohexa-1,3-diene has a molecular weight of 122.14 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 86659357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).